2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole

C21H23N3O3S — CID 51137446

IUPAC2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@H]3CCN(Cc4ccc(S(C)(=O)=O)cc4)C3)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-3-7-17(8-4-15)20-22-23-21(27-20)18-11-12-24(14-18)13-16-5-9-19(10-6-16)28(2,25)26/h3-10,18H,11-14H2,1-2H3/t18-/m0/s1
InChIKeyUUDPFMKKVLRCJA-SFHVURJKSA-N
MW397.50 g/mol
LogP3.44
Rot. Bonds5

About 2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole (PubChem CID 51137446) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
PubChem CID51137446
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@H]3CCN(Cc4ccc(S(C)(=O)=O)cc4)C3)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-3-7-17(8-4-15)20-22-23-21(27-20)18-11-12-24(14-18)13-16-5-9-19(10-6-16)28(2,25)26/h3-10,18H,11-14H2,1-2H3/t18-/m0/s1
InChIKeyUUDPFMKKVLRCJA-SFHVURJKSA-N
XLogP3.44
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 75615410
2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615184
2-[[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methyl]phenol
CID 75615431
2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 75615413
4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 75615193
2-phenyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615219
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 99963715
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600
2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137247
(3R)-N,N-dimethyl-1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11631823
2-[(3S)-1-[(4-methylphenyl)methyl]piperidin-3-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 95849799
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 75615498

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole (CID 51137446) is 2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc([C@H]3CCN(Cc4ccc(S(C)(=O)=O)cc4)C3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is UUDPFMKKVLRCJA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-3-7-17(8-4-15)20-22-23-21(27-20)18-11-12-24(14-18)13-16-5-9-19(10-6-16)28(2,25)26/h3-10,18H,11-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 397.50 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(3S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51137446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).